PubChemLite - 1-a-linolenoyl-2-eicosadienoyl-3-a-linolenoyl-glycerol (C59H98O6)

Structural Information

Molecular Formula

SMILES

CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC

InChI

InChI=1S/C59H98O6/c1-4-7-10-13-16-19-22-25-28-29-32-35-38-41-44-47-50-53-59(62)65-56(54-63-57(60)51-48-45-42-39-36-33-30-26-23-20-17-14-11-8-5-2)55-64-58(61)52-49-46-43-40-37-34-31-27-24-21-18-15-12-9-6-3/h8-9,11-12,16-21,25-28,30-31,56H,4-7,10,13-15,22-24,29,32-55H2,1-3H3/b11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,30-26-,31-27-

InChIKey

AVQNVXCVRHJSFV-XXEJZYNDSA-N

Compound name

1,3-bis[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy]propan-2-yl (11Z,14Z)-icosa-11,14-dienoate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	903.74358	321.6
[M+Na]+	925.72552	323.5
[M+NH4]+	920.77012	323.7
[M+K]+	941.69946	327.1
[M-H]-	901.72902	307.7
[M+Na-2H]-	923.71097	317.0
[M]+	902.73575	319.4
[M]-	902.73685	319.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

903.74358

321.6

[M+Na]+

925.72552

323.5

[M+NH4]+

920.77012

323.7

[M+K]+

941.69946

327.1

[M-H]-

901.72902

307.7

[M+Na-2H]-

923.71097

317.0

[M]+

902.73575

319.4

[M]-

902.73685

319.4

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

1-a-linolenoyl-2-eicosadienoyl-3-a-linolenoyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe